Selected ATcT [1, 2] enthalpy of formation based on version 1.130 of the Thermochemical Network [3]

This version of ATcT results[4] was generated by additional expansion of version 1.128 [5,6] to include with the calculations provided in reference [4].

Hydrogen fluoride

Formula: HF (g)

CAS RN: 7664-39-3

ATcT ID: 7664-39-3*0

SMILES: F

InChI: InChI=1S/FH/h1H

InChIKey: KRHYYFGTRYWZRS-UHFFFAOYSA-N

Hills Formula: F1H1

2D Image:

Aliases: HF; Hydrogen fluoride; Hydrogen monofluoride; Hydrofluoric acid; Fluorhydric acid; Fluorohydric acid; Fluorohydrogen; Fluoric acid; Fluorine hydride; Fluorine monohydride

Relative Molecular Mass: 20.006343 ± 0.000070

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-272.679	-272.726	± 0.019	kJ/mol

3D Image of HF (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of HF (g)

The 5 contributors listed below account for 90.5% of the provenance of Δ_fH° of HF (g).

Please note: The list is limited to 20 most important contributors or, if less, a number sufficient to account for 90% of the provenance. The Reference acts as a further link to the relevant references and notes for the measurement. The Measured Quantity is normaly given in the original units; in cases where we have reinterpreted the original measurement, the listed value may differ from that given by the authors. The quoted uncertainty is the a priori uncertainty used as input when constructing the initial Thermochemical Network, and corresponds either to the value proposed by the original authors or to our estimate; if an additional multiplier is given in parentheses immediately after the prior uncertainty, it corresponds to the factor by which the prior uncertainty needed to be multiplied during the ATcT analysis in order to make that particular measurement consistent with the prevailing knowledge contained in the Thermochemical Network.

Contribution (%)	TN ID	Reaction	Measured Quantity	Reference
46.1	455.1	F2 (g) → F+ (g) + F- (g)	Δ_rH°(0 K) = 15.62294 ± 0.00043 eV	Matthiasson 2021
23.6	456.1	F2 (g) → F+ (g) + F (g)	Δ_rH°(0 K) = 19.0242 ± 0.0006 eV	Matthiasson 2021
10.4	479.1	HF (g) → H+ (g) + F- (g)	Δ_rH°(0 K) = 129557.1 ± 0.9 cm-1	Hu 2006a, Hu 2005a
8.4	479.2	HF (g) → H+ (g) + F- (g)	Δ_rH°(0 K) = 129557.7 ± 1 cm-1	Martin 2000, Hu 2006a
1.8	434.1	F2 (g) → 2 F (g)	Δ_rH°(0 K) = 36.91 ± 0.05 kcal/mol	Feller 2014

Top 10 species with enthalpies of formation correlated to the Δ_fH° of HF (g)

Please note: The correlation coefficients are obtained by renormalizing the off-diagonal elements of the covariance matrix by the corresponding variances.
The correlation coefficient is a number from -1 to 1, with 1 representing perfectly correlated species, -1 representing perfectly anti-correlated species, and 0 representing perfectly uncorrelated species.

Correlation Coefficent (%)	Species Name	Formula	Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units	Relative Molecular Mass	ATcT ID
89.6	Fluoride	F- (g)	-250.912	-249.127	± 0.017	kJ/mol	18.99895178 ± 0.00000050	16984-48-8*0
89.6	Fluorine atom	F (g)	77.253	79.359	± 0.017	kJ/mol	18.99840320 ± 0.00000050	14762-94-8*0
89.6	Fluorine atom	F (g, 2P3/2)	77.253	79.038	± 0.017	kJ/mol	18.99840320 ± 0.00000050	14762-94-8*1
89.6	Fluorine atom	F (g, 2P1/2)	82.087	83.872	± 0.017	kJ/mol	18.99840320 ± 0.00000050	14762-94-8*2
86.1	Fluorine atom cation	F+ (g)	1758.301	1760.599	± 0.017	kJ/mol	18.99785462 ± 0.00000050	14701-13-4*0
83.0	Fluoroniumyl ion	[HF]+ (g)	1275.555	1275.787	± 0.022	kJ/mol	20.005795 ± 0.000070	12381-92-9*0
69.1	Fluorine atom dication	[F]+2 (g)	5132.471	5134.256	± 0.021	kJ/mol	18.99730604 ± 0.00000050	14701-07-6*0
47.1	Chlorine fluoride	ClF (g)	-55.623	-55.718	± 0.030	kJ/mol	54.45110 ± 0.00090	7790-89-8*0
44.3	Fluorine atom trication	[F]+3 (g)	11182.871	11186.696	± 0.032	kJ/mol	18.99675746 ± 0.00000050	14700-88-0*0
12.9	Tetrafluoromethane	CF4 (g)	-927.79	-933.76	± 0.23	kJ/mol	88.00431 ± 0.00080	75-73-0*0

Most Influential reactions involving HF (g)

Please note: The list, which is based on a hat (projection) matrix analysis, is limited to no more than 20 largest influences.

Influence Coefficient	TN ID	Reaction	Measured Quantity	Reference
0.995	473.1	HF (g) → [HF]+ (g)	Δ_rH°(0 K) = 129422.4 ± 1 cm-1	Mank 1994
0.935	608.8	[FHF]- (g) → HF (g) + F- (g)	Δ_rH°(0 K) = 15176 ± 30 cm-1	Stein 2013, Sebald 2013a, note unc2
0.536	479.1	HF (g) → H+ (g) + F- (g)	Δ_rH°(0 K) = 129557.1 ± 0.9 cm-1	Hu 2006a, Hu 2005a
0.434	479.2	HF (g) → H+ (g) + F- (g)	Δ_rH°(0 K) = 129557.7 ± 1 cm-1	Martin 2000, Hu 2006a
0.247	584.4	[(HF)(H)]+ (g, triplet) → HF (g) + H+ (g)	Δ_rH°(0 K) = -56.71 ± 0.90 kcal/mol	Ruscic W1RO
0.220	575.3	(HF)(H) (g) → HF (g) + H (g)	Δ_rH°(0 K) = -42.3 ± 300 cm-1	Ruscic CCSD(T), est unc
0.220	575.7	(HF)(H) (g) → HF (g) + H (g)	Δ_rH°(0 K) = -43.4 ± 300 cm-1	Ruscic MP4, est unc
0.188	574.8	(H)(HF) (g) → HF (g) + H (g)	Δ_rH°(0 K) = -101.0 ± 300 cm-1	Ruscic CCSD(T), est unc
0.188	574.12	(H)(HF) (g) → HF (g) + H (g)	Δ_rH°(0 K) = -103.9 ± 300 cm-1	Ruscic MP4, est unc
0.174	6289.11	CH2CHF (g) + H2 (g) → CH2CH2 (g) + HF (g)	Δ_rH°(0 K) = -18.51 ± 0.25 kcal/mol	Karton 2011
0.143	793.7	[HClH]+ (g) + HF (g) → [HFH]+ (g) + HCl (g)	Δ_rH°(0 K) = 17.14 ± 0.8 kcal/mol	Ruscic W1U, Ruscic W1RO
0.138	475.8	[HF]- (g) → HF (g)	Δ_rH°(0 K) = -2.044 ± 0.050 eV	Ruscic W1RO
0.127	533.3	HF (g) → HF (aq)	Δ_rH°(298.15 K) = -14.81 ± 0.10 kcal/mol	Vanderzee 1971, Westrum 1949, Davis 1961, Ruterjans 1969
0.105	6254.11	CH3CH2F (g) + H2 (g) → CH3CH3 (g) + HF (g)	Δ_rH°(0 K) = -20.09 ± 0.25 kcal/mol	Karton 2011
0.103	600.6	(F)(HF) (g, lin) → HF (g) + F (g)	Δ_rH°(0 K) = 174 ± 300 cm-1	Meuwly 2000
0.093	475.4	[HF]- (g) → HF (g)	Δ_rH°(0 K) = -2.036 ± 0.061 eV	Ruscic G4
0.091	793.4	[HClH]+ (g) + HF (g) → [HFH]+ (g) + HCl (g)	Δ_rH°(0 K) = 17.88 ± 1.0 kcal/mol	Ruscic G4
0.089	2782.9	FCN (g) + H2 (g) → HCN (g) + HF (g)	Δ_rH°(0 K) = -150.9 ± 2.3 kJ/mol	Klopper 2010a
0.074	580.6	[HFH]+ (g, singlet) + H2O (g) → HF (g) + [H3O]+ (g)	Δ_rH°(0 K) = -48.08 ± 0.8 kcal/mol	Ruscic W1RO, Ruscic W1U
0.073	581.5	[HFH]+ (g, singlet) + H2 (g) → HF (g) + [H3]+ (g)	Δ_rH°(0 K) = 15.46 ± 0.8 kcal/mol	Ruscic W1RO, Ruscic W1U

References

1		B. Ruscic, R. E. Pinzon, M. L. Morton, G. von Laszewski, S. Bittner, S. G. Nijsure, K. A. Amin, M. Minkoff, and A. F. Wagner, Introduction to Active Thermochemical Tables: Several "Key" Enthalpies of Formation Revisited. J. Phys. Chem. A 108, 9979-9997 (2004) [DOI: 10.1021/jp047912y]
2		B. Ruscic, R. E. Pinzon, G. von Laszewski, D. Kodeboyina, A. Burcat, D. Leahy, D. Montoya, and A. F. Wagner, Active Thermochemical Tables: Thermochemistry for the 21^st Century. J. Phys. Conf. Ser. 16, 561-570 (2005) [DOI: 10.1088/1742-6596/16/1/078]
3		B. Ruscic and D. H. Bross, Active Thermochemical Tables (ATcT) values based on ver. 1.130 of the Thermochemical Network. Argonne National Laboratory, Lemont, Illinois 2023; available at ATcT.anl.gov [DOI: 10.17038/CSE/1997229]
4		N. Genossar, P. B. Changala, B. Gans, J.-C. Loison, S. Hartweg, M.-A. Martin-Drumel, G. A. Garcia, J. F. Stanton, B. Ruscic, and J. H. Baraban Ring-Opening Dynamics of the Cyclopropyl Radical and Cation: the Transition State Nature of the Cyclopropyl Cation J. Am. Chem. Soc. 144, 18518-18525 (2022) [DOI: 10.1021/jacs.2c07740]
5		B. Ruscic and D. H. Bross Active Thermochemical Tables: The Thermophysical and Thermochemical Properties of Methyl, CH3, and Methylene, CH2, Corrected for Nonrigid Rotor and Anharmonic Oscillator Effects. Mol. Phys. e1969046 (2021) [DOI: 10.1080/00268976.2021.1969046]
6		J. H. Thorpe, J. L. Kilburn, D. Feller, P. B. Changala, D. H. Bross, B. Ruscic, and J. F. Stanton, Elaborated Thermochemical Treatment of HF, CO, N2, and H2O: Insight into HEAT and Its Extensions J. Chem. Phys. 155, 184109 (2021) [DOI: 10.1063/5.0069322]
7		B. Ruscic, Uncertainty Quantification in Thermochemistry, Benchmarking Electronic Structure Computations, and Active Thermochemical Tables. Int. J. Quantum Chem. 114, 1097-1101 (2014) [DOI: 10.1002/qua.24605]
8		B. Ruscic and D. H. Bross, Thermochemistry Computer Aided Chem. Eng. 45, 3-114 (2019) [DOI: 10.1016/B978-0-444-64087-1.00001-2]

Formula

The aggregate state is given in parentheses following the formula, such as: g - gas-phase, cr - crystal, l - liquid, etc.

Uncertainties

The listed uncertainties correspond to estimated 95% confidence limits, as customary in thermochemistry (see, for example, Ruscic [6]).
Note that an uncertainty of ± 0.000 kJ/mol indicates that the estimated uncertainty is < ± 0.000₅ kJ/mol.

Website Functionality Credits

The reorganization of the website was developed and implemented by David H. Bross (ANL).
The find function is based on the complete Species Dictionary entries for the appropriate version of the ATcT TN.
The molecule images are rendered by Indigo-depict.
The XYZ renderings are based on Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/.

Acknowledgement

This work was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences under Contract No. DE-AC02-06CH11357.